2 !-----------------------------------------------------------------------------
3 !*****************************************************************
5 ! Array dimensions for the clustering programs:
7 ! Max. number of conformations in the data set.
9 integer,PARAMETER :: MAXCONF=13000
10 integer,parameter :: maxstr_proc=maxconf
12 ! Max. number of "distances" between conformations.
14 integer,PARAMETER :: MAXDIST=(maxstr_proc*(maxstr_proc-1))/2
16 ! Max. number of clusters. Should be set to MAXCONF; change only if there are
17 ! problems with memory. In such a case be suspicious about the results, however!
19 integer,PARAMETER :: MAXGR=maxstr_proc
21 ! Max. number of conformations in a cluster. Remark above applies also here.
23 integer,PARAMETER :: MAXINGR=maxstr_proc
25 ! Max. number of cut-off values
27 integer,PARAMETER :: MAX_CUT=5
29 ! Max. number of properties
31 integer,PARAMETER :: MAXPROP=5
33 ! Max. number of temperatures
34 integer,parameter :: maxT=5
36 ! Max. number of S-S bridges
37 integer,parameter :: maxss=20
39 !******************************************************************
42 real(kind=4),dimension(:),allocatable :: diss !(maxdist)
43 real(kind=8),dimension(:),allocatable :: energy,totfree !(0:maxconf)
44 real(kind=8),dimension(:,:),allocatable :: enetb !(max_ene,maxstr_proc)
45 real(kind=8),dimension(:),allocatable :: entfac !(maxconf)
46 real(kind=8),dimension(:),allocatable :: totfree_gr !(maxgr)
47 real(kind=8),dimension(:),allocatable :: rcutoff !(max_cut+1)
50 logical :: min_var,tree,plot_tree,lgrp
52 integer,dimension(:),allocatable :: licz,iass !(maxgr)
53 integer,dimension(:,:),allocatable :: nconf !(maxgr,maxingr)
54 integer,dimension(:,:),allocatable :: iass_tot !(maxgr,max_cut)
55 integer,dimension(:),allocatable :: list_conf !(maxconf)
58 real(kind=4),dimension(:,:,:),allocatable :: allcart !(3,maxres2,maxstr_proc)
59 real(kind=8),dimension(:),allocatable :: rmstb !(maxconf)
60 integer,dimension(:),allocatable :: mult !(maxres)
61 integer,dimension(:),allocatable :: nss_all !(maxstr_proc)
62 integer,dimension(:,:),allocatable :: ihpb_all,jhpb_all !(maxss,maxstr_proc)
63 integer,dimension(:),allocatable :: icc,iscore !(maxconf)
67 real(kind=8),dimension(:,:),allocatable :: tempfac !(2,maxres)
71 real(kind=8) :: prob_limit
72 real(kind=8),dimension(:),allocatable :: beta_h !(maxT)
73 !-----------------------------------------------------------------------------